tris(4-tert-butylsulfanylbutyl) borate

C24H51BO3S3 — CID 139922438

IUPACtris(4-tert-butylsulfanylbutyl) borate
SMILESCC(C)(C)SCCCCOB(OCCCCSC(C)(C)C)OCCCCSC(C)(C)C
InChIInChI=1S/C24H51BO3S3/c1-22(2,3)29-19-13-10-16-26-25(27-17-11-14-20-30-23(4,5)6)28-18-12-15-21-31-24(7,8)9/h10-21H2,1-9H3
InChIKeyZQOLNAXCBTXWFK-UHFFFAOYSA-N
MW494.68 g/mol
LogP7.96
Rot. Bonds18

About tris(4-tert-butylsulfanylbutyl) borate

tris(4-tert-butylsulfanylbutyl) borate (PubChem CID 139922438) has the molecular formula C24H51BO3S3 and a molecular weight of 494.68 g/mol. Its IUPAC name is tris(4-tert-butylsulfanylbutyl) borate.

Molecular Properties

Compound Nametris(4-tert-butylsulfanylbutyl) borate
PubChem CID139922438
Molecular FormulaC24H51BO3S3
Molecular Weight494.68 g/mol
Exact Mass494.31
IUPAC Nametris(4-tert-butylsulfanylbutyl) borate
SMILESCC(C)(C)SCCCCOB(OCCCCSC(C)(C)C)OCCCCSC(C)(C)C
InChIInChI=1S/C24H51BO3S3/c1-22(2,3)29-19-13-10-16-26-25(27-17-11-14-20-30-23(4,5)6)28-18-12-15-21-31-24(7,8)9/h10-21H2,1-9H3
InChIKeyZQOLNAXCBTXWFK-UHFFFAOYSA-N
XLogP7.96
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(4-tert-butylsulfanylbutyl) borate?
The IUPAC name of tris(4-tert-butylsulfanylbutyl) borate (CID 139922438) is tris(4-tert-butylsulfanylbutyl) borate.
What is the SMILES notation for tris(4-tert-butylsulfanylbutyl) borate?
The canonical SMILES for tris(4-tert-butylsulfanylbutyl) borate is CC(C)(C)SCCCCOB(OCCCCSC(C)(C)C)OCCCCSC(C)(C)C.
What is the InChIKey of tris(4-tert-butylsulfanylbutyl) borate?
The InChIKey is ZQOLNAXCBTXWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51BO3S3/c1-22(2,3)29-19-13-10-16-26-25(27-17-11-14-20-30-23(4,5)6)28-18-12-15-21-31-24(7,8)9/h10-21H2,1-9H3.
What are the key properties of tris(4-tert-butylsulfanylbutyl) borate?
tris(4-tert-butylsulfanylbutyl) borate has a molecular weight of 494.68 g/mol, XLogP of 7.96, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-tert-butylsulfanylbutyl) borate is sourced from PubChem (CID 139922438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).